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3QPL
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BU of 3qpl by Molmil
G106W mutant of EthR from Mycobacterium tuberculosis
Descriptor: HTH-type transcriptional regulator EthR
Authors:Carette, X, Willery, E, Hoos, S, Lecat-Guillet, N, Frenois, F, Dirie, B, Villeret, V, England, P, Deprez, B, Locht, C, Willand, N, Baulard, A.
Deposit date:2011-02-14
Release date:2011-12-28
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (3.2 Å)
Cite:Structural activation of the transcriptional repressor EthR from Mycobacterium tuberculosis by single amino acid change mimicking natural and synthetic ligands.
Nucleic Acids Res., 40, 2012
7NTW
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BU of 7ntw by Molmil
Crystal structure of the SARS-CoV-2 Main Protease with a Zinc ion coordinated in the active site
Descriptor: 3C-like proteinase, DIMETHYL SULFOXIDE, FORMIC ACID, ...
Authors:Dupre, E, Villeret, V, Hanoulle, X.
Deposit date:2021-03-11
Release date:2022-03-02
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.815 Å)
Cite:Crystal structure of the SARS-CoV-2 Main Protease with a Zinc ion coordinated in the active site
To Be Published
7NTT
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BU of 7ntt by Molmil
Crystal structure of the SARS-CoV-2 Main Protease
Descriptor: 3C-like proteinase, FORMIC ACID, SODIUM ION
Authors:Dupre, E, Villeret, V, Hanoulle, X.
Deposit date:2021-03-10
Release date:2022-03-02
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.743 Å)
Cite:Crystal structure of the SARS-CoV-2 Main Protease
To Be Published
2L23
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BU of 2l23 by Molmil
NMR structure of the ACID (ACtivator Interacting Domain) of the human mediator Med25 protein
Descriptor: Mediator of RNA polymerase II transcription subunit 25
Authors:Bontems, F, Monte, D, Dewitte, F, Villeret, V.
Deposit date:2010-08-10
Release date:2010-11-24
Last modified:2024-05-22
Method:SOLUTION NMR
Cite:NMR structure of the human Mediator MED25 ACID domain.
J.Struct.Biol., 174, 2011
1EI5
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BU of 1ei5 by Molmil
CRYSTAL STRUCTURE OF A D-AMINOPEPTIDASE FROM OCHROBACTRUM ANTHROPI
Descriptor: D-AMINOPEPTIDASE
Authors:Bompard-Gilles, C, Remaut, H, Villeret, V, Prange, T, Fanuel, L, Joris, J, Frere, J.-M, Van Beeumen, J.
Deposit date:2000-02-24
Release date:2000-10-04
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Crystal structure of a D-aminopeptidase from Ochrobactrum anthropi, a new member of the 'penicillin-recognizing enzyme' family.
Structure Fold.Des., 8, 2000
4RM6
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BU of 4rm6 by Molmil
Crystal structure of Hemopexin Binding Protein
Descriptor: Heme/hemopexin-binding protein
Authors:Zambolin, S, Clantin, B, Haouz, A, Villeret, V, Delepelaire, P.
Deposit date:2014-10-20
Release date:2016-05-18
Last modified:2016-06-01
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Structural basis for haem piracy from host haemopexin by Haemophilus influenzae.
Nat Commun, 7, 2016
4RT6
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BU of 4rt6 by Molmil
Structure of a complex between hemopexin and hemopexin binding protein
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Heme/hemopexin-binding protein, Hemopexin
Authors:Zambolin, S, Clantin, B, Haouz, A, Villeret, V, Delepelaire, P.
Deposit date:2014-11-13
Release date:2016-05-18
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Structural basis for haem piracy from host haemopexin by Haemophilus influenzae.
Nat Commun, 7, 2016
1U9N
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BU of 1u9n by Molmil
Crystal structure of the transcriptional regulator EthR in a ligand bound conformation opens therapeutic perspectives against tuberculosis and leprosy
Descriptor: HEXADECYL OCTANOATE, Transcriptional repressor EthR
Authors:Frenois, F, Engohang-Ndong, J, Locht, C, Baulard, A.R, Villeret, V.
Deposit date:2004-08-10
Release date:2004-11-16
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Structure of EthR in a Ligand Bound Conformation Reveals Therapeutic Perspectives against Tuberculosis
Mol.Cell, 16, 2004
1U9O
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BU of 1u9o by Molmil
Crystal structure of the transcriptional regulator EthR in a ligand bound conformation
Descriptor: HEXADECYL OCTANOATE, Transcriptional repressor EthR
Authors:Frenois, F, Engohang-Ndong, J, Locht, C, Baulard, A.R, Villeret, V.
Deposit date:2004-08-10
Release date:2004-11-16
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (3.3 Å)
Cite:Structure of EthR in a Ligand Bound Conformation Reveals Therapeutic Perspectives against Tuberculosis
Mol.Cell, 16, 2004
7NLC
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BU of 7nlc by Molmil
Crystallographic structure of human Tsg101 UEV domain in complex with a HEV ORF3 peptide
Descriptor: AMMONIUM ION, CHLORIDE ION, Protein ORF3, ...
Authors:Moschidi, D, Dupre, E, Villeret, V, Hanoulle, X.
Deposit date:2021-02-22
Release date:2022-03-02
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.398 Å)
Cite:Crystallographic structure of human Tsg101 UEV domain in complex with a HEV ORF3 peptide
To Be Published
4DW6
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BU of 4dw6 by Molmil
Novel N-phenyl-phenoxyacetamide derivatives as potential EthR inhibitors and ethionamide boosters. Discovery and optimization using High-Throughput Synthesis.
Descriptor: AMMONIUM ION, GLYCEROL, HTH-type transcriptional regulator EthR, ...
Authors:Flipo, M, Willand, N, Lecat-Guillet, N, Hounsou, C, Desroses, M, Leroux, F, Lens, Z, Villeret, V, Wohlkonig, A, Wintjens, R, Christophe, T, Jeon, H.K, Locht, C, Brodin, P, Baulard, A.R, Deprez, B.
Deposit date:2012-02-24
Release date:2013-03-27
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2 Å)
Cite:Discovery of novel N-phenylphenoxyacetamide derivatives as EthR inhibitors and ethionamide boosters by combining high-throughput screening and synthesis.
J.Med.Chem., 55, 2012
3SFI
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BU of 3sfi by Molmil
Ethionamide Boosters Part 2: Combining Bioisosteric Replacement and Structure-Based Drug Design to Solve Pharmacokinetic Issues in a Series of Potent 1,2,4-Oxadiazole EthR Inhibitors.
Descriptor: 5,5,5-trifluoro-1-{4-[3-(1,3-thiazol-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}pentan-1-one, Transcriptional regulatory repressor protein (TETR-family)
Authors:Flipo, M, Desroses, M, Lecat-Guillet, N, Villemagne, B, Blondiaux, N, Leroux, F, Piveteau, C, Mathys, V, Flament, M.P, Siepmann, J, Villeret, V, Wohlkonig, A, Wintjens, R, Soror, S.H, Christophe, T, Jeon, H.K, Locht, C, Brodin, P, D prez, B, Baulard, A.R, Willand, N.
Deposit date:2011-06-13
Release date:2011-12-07
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (2.31 Å)
Cite:Ethionamide Boosters. 2. Combining Bioisosteric Replacement and Structure-Based Drug Design To Solve Pharmacokinetic Issues in a Series of Potent 1,2,4-Oxadiazole EthR Inhibitors.
J.Med.Chem., 55, 2012
3SDG
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BU of 3sdg by Molmil
Ethionamide Boosters Part 2: Combining Bioisosteric Replacement and Structure-Based Drug Design to Solve Pharmacokinetic Issues in a Series of Potent 1,2,4-Oxadiazole EthR Inhibitors.
Descriptor: 4,4,4-trifluoro-1-{4-[3-(1,3-thiazol-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}butan-1-one, HTH-type transcriptional regulator EthR
Authors:Flipo, M, Desroses, M, Lecat-Guillet, N, Villemagne, B, Blondiaux, N, Leroux, F, Piveteau, C, Mathys, V, Flament, M.P, Siepmann, J, Villeret, V, Wohlkonig, A, Wintjens, R, Soror, S.H, Christophe, T, Jeon, H.K, Locht, C, Brodin, P, D prez, B, Baulard, A.R, Willand, N.
Deposit date:2011-06-09
Release date:2011-12-07
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.87 Å)
Cite:Ethionamide Boosters. 2. Combining Bioisosteric Replacement and Structure-Based Drug Design To Solve Pharmacokinetic Issues in a Series of Potent 1,2,4-Oxadiazole EthR Inhibitors.
J.Med.Chem., 55, 2012
4FPP
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BU of 4fpp by Molmil
Bacterial phosphotransferase
Descriptor: GLYCEROL, MAGNESIUM ION, NICKEL (II) ION, ...
Authors:Fioravanti, A, Clantin, B, Dewitte, F, Lens, Z, Verger, A, Biondi, E, Villeret, V.
Deposit date:2012-06-22
Release date:2012-09-12
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Structural insights into ChpT, an essential dimeric histidine phosphotransferase regulating the cell cycle in Caulobacter crescentus.
Acta Crystallogr.,Sect.F, 68, 2012
3MPK
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BU of 3mpk by Molmil
Crystal Structure of Bordetella pertussis BvgS periplasmic VFT2 domain
Descriptor: ACETATE ION, GLYCEROL, Virulence sensor protein bvgS
Authors:Herrou, J, Bompard, C, Wintjens, R, Dupre, E, Willery, E, Villeret, V, Locht, C, Antoine, R, Jacob-Dubuisson, F.
Deposit date:2010-04-27
Release date:2010-10-06
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.04 Å)
Cite:Periplasmic domain of the sensor-kinase BvgS reveals a new paradigm for the Venus flytrap mechanism.
Proc.Natl.Acad.Sci.USA, 107, 2010
3MPL
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BU of 3mpl by Molmil
Crystal Structure of Bordetella pertussis BvgS VFT2 domain (Double Mutant F375E/Q461E)
Descriptor: 1,2-ETHANEDIOL, Virulence sensor protein bvgS
Authors:Herrou, J, Bompard, C, Wintjens, R, Dupre, E, Willery, E, Villeret, V, Locht, C, Antoine, R, Jacob-Dubuisson, F.
Deposit date:2010-04-27
Release date:2010-10-06
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Periplasmic domain of the sensor-kinase BvgS reveals a new paradigm for the Venus flytrap mechanism.
Proc.Natl.Acad.Sci.USA, 107, 2010
3NJT
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BU of 3njt by Molmil
Crystal structure of the R450A mutant of the membrane protein FhaC
Descriptor: Filamentous hemagglutinin transporter protein fhaC
Authors:Clantin, B, Delattre, A.S, Jacob-Dubuisson, F, Villeret, V.
Deposit date:2010-06-18
Release date:2010-11-03
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (3.5 Å)
Cite:Functional importance of a conserved sequence motif in FhaC, a prototypic member of the TpsB/Omp85 superfamily.
Febs J., 277, 2010
4Q0C
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BU of 4q0c by Molmil
3.1 A resolution crystal structure of the B. pertussis BvgS periplasmic domain
Descriptor: Virulence sensor protein BvgS
Authors:Dupre, E, Herrou, J, Lensink, M.F, Wintjens, R, Lebedev, A, Crosson, S, Villeret, V, Locht, C, Antoine, R, Jacob-Dubuisson, F.
Deposit date:2014-04-01
Release date:2015-02-11
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (3.1 Å)
Cite:Virulence Regulation with Venus Flytrap Domains: Structure and Function of the Periplasmic Moiety of the Sensor-Kinase BvgS.
Plos Pathog., 11, 2015
2DVZ
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BU of 2dvz by Molmil
Structure of a periplasmic transporter
Descriptor: CADMIUM ION, GLUTAMIC ACID, Putative exported protein
Authors:Huvent, I, Belrhali, H, Antoine, R, Bompard, C, Locht, C, Jacob-Dubuisson, F, Villeret, V.
Deposit date:2006-08-01
Release date:2006-11-07
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Structural analysis of Bordetella pertussis BugE solute receptor in a bound conformation
ACTA CRYSTALLOGR.,SECT.D, 62, 2006
2F5X
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BU of 2f5x by Molmil
Structure of periplasmic binding protein BugD
Descriptor: ASPARTIC ACID, BugD
Authors:Huvent, I, Belrhali, H, Antoine, R, Bompard, C, Jacob-Dubuisson, F, Villeret, V.
Deposit date:2005-11-28
Release date:2006-01-24
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.72 Å)
Cite:Crystal Structure of Bordetella pertussis BugD Solute Receptor Unveils the Basis of Ligand Binding in a New Family of Periplasmic Binding Proteins
J.Mol.Biol., 356, 2006
3TP0
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BU of 3tp0 by Molmil
Structural activation of the transcriptional repressor EthR from M. tuberculosis by single amino-acid change mimicking natural and synthetic ligands
Descriptor: 3-oxo-3-{4-[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}propanenitrile, HTH-type transcriptional regulator EthR
Authors:Carette, X, Blondiaux, N, Willery, E, Hoos, S, Lecat-Guillet, N, Lens, Z, Wohlkonig, A, Wintjens, R, Soror, S, Fr nois, F, Diri, B, Villeret, V, England, P, Lippens, G, Deprez, B, Locht, C, Willand, N, Baulard, A.
Deposit date:2011-09-07
Release date:2011-12-21
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Structural activation of the transcriptional repressor EthR from Mycobacterium tuberculosis by single amino acid change mimicking natural and synthetic ligands.
Nucleic Acids Res., 40, 2011
4I84
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BU of 4i84 by Molmil
The crystal structure of the Haemophilus influenzae HxuA secretion domain involved in the two-partner secretion pathway
Descriptor: Heme/hemopexin-binding protein
Authors:Baelen, S, Dewitte, F, Clantin, B, Villeret, V.
Deposit date:2012-12-03
Release date:2013-11-13
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Structure of the secretion domain of HxuA from Haemophilus influenzae.
Acta Crystallogr.,Sect.F, 69, 2013
4M3F
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BU of 4m3f by Molmil
Rapid and efficient design of new inhibitors of Mycobacterium tuberculosis transcriptional repressor EthR using fragment growing, merging and linking approaches
Descriptor: HTH-type transcriptional regulator EthR, N-(3-methylbutyl)-4-(2-methyl-1,3-thiazol-4-yl)benzenesulfonamide
Authors:Villemagne, B, Flipo, M, Blondiaux, N, Crauste, C, Malaquin, S, Leroux, F, Piveteau, C, Villeret, V, Brodin, P, Villoutreix, B, Sperandio, O, Wohlkonig, A, Wintjens, R, Deprez, B, Baulard, A, Willand, N.
Deposit date:2013-08-06
Release date:2014-06-25
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2 Å)
Cite:Ligand Efficiency Driven Design of New Inhibitors of Mycobacterium tuberculosis Transcriptional Repressor EthR Using Fragment Growing, Merging, and Linking Approaches.
J.Med.Chem., 57, 2014
4M3D
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BU of 4m3d by Molmil
Rapid and efficient design of new inhibitors of Mycobacterium tuberculosis transcriptional repressor EthR using fragment growing, merging and linking approaches
Descriptor: 4-{3-[(phenylsulfonyl)amino]prop-1-yn-1-yl}-N-(3,3,3-trifluoropropyl)benzamide, HTH-type transcriptional regulator EthR
Authors:Villemagne, B, Flipo, M, Blondiaux, N, Crauste, C, Malaquin, S, Leroux, F, Piveteau, C, Villeret, V, Brodin, P, Villoutreix, B, Sperandio, O, Wohlkonig, A, Wintjens, R, Deprez, B, Baulard, A, Willand, N.
Deposit date:2013-08-06
Release date:2014-06-25
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Ligand Efficiency Driven Design of New Inhibitors of Mycobacterium tuberculosis Transcriptional Repressor EthR Using Fragment Growing, Merging, and Linking Approaches.
J.Med.Chem., 57, 2014
4M3E
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BU of 4m3e by Molmil
Rapid and efficient design of new inhibitors of Mycobacterium tuberculosis transcriptional repressor EthR using fragment growing, merging and linking approaches
Descriptor: 4-(2-{[(propylsulfonyl)amino]methyl}-1,3-thiazol-4-yl)-N-(3,3,3-trifluoropropyl)benzamide, HTH-type transcriptional regulator EthR
Authors:Villemagne, B, Flipo, M, Blondiaux, N, Crauste, C, Malaquin, S, Leroux, F, Piveteau, C, Villeret, V, Brodin, P, Villoutreix, B, Sperandio, O, Wohlkonig, A, Wintjens, R, Deprez, B, Baulard, A, Willand, N.
Deposit date:2013-08-06
Release date:2014-06-25
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.109 Å)
Cite:Ligand Efficiency Driven Design of New Inhibitors of Mycobacterium tuberculosis Transcriptional Repressor EthR Using Fragment Growing, Merging, and Linking Approaches.
J.Med.Chem., 57, 2014

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